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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for CH3CH2CHO (Propanal)

BLYP/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3041 60 A' 2981  
2 A' 2978 74 A' 2904  
3 A' 2931 36 A' 2895  
4 A' 2759 -50 A' 2809  
5 A' 1657 -86 A' 1743  
6 A' 1521 61 A' 1460  
7 A' 1461 45 A' 1416  
8 A' 1423 33 A' 1390  
9 A' 1391 15 A' 1376  
10 A' 1312 -23 A' 1335  
11 A' 1078 -15 A' 1093  
12 A' 978 -15 A' 993  
13 A' 806 -42 A' 848  
14 A' 656 -12 A' 668  
15 A' 257 -14 A' 271  
16 A" 3040 48 A" 2992  
17 A" 2951 9 A" 2942  
18 A" 1521 70 A" 1451  
19 A" 1274 24 A" 1250  
20 A" 1129 11 A" 1118  
21 A" 901 9 A" 892  
22 A" 677 17 A" 660  
23 A" 228 8 A" 220  
24 A" 106 -29 A" 135  
The calculated vibrational frequencies were scaled by 0.9945

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.